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In view of non-immunogenic containers of biomolecules, we investigated zigzag (8, 0) single-walled carbon nanotube (SWCNT) as a vehicle for the selectivity delivery of Bendamustine hydrochloride (Benda-HCl) drug to the cell target in silico using the density functional theory (DFT) approach. During drug interaction with the carbon nanotube surface, at about 56 kJ/mol of energy is liberated in the most stable structure of the Benda-HCl@SWCNT complex. Therefore, there is an attractive van der Waals (vdW) interaction between the drug molecule and SWCNT during the exothermic adsorption. The kinetic and thermodynamic stability of the Benda-HCl@SWCNT complex is evaluated with the reactivity descriptors such as individual energy change of donor (Δ EB(A) ), the fractional number of electrons (Δ N ), the overall stabilisation energy (Δ ESE ) and the individual energy change of acceptor (Δ EA(B) ). The analysis of the electronic properties shows that no sensible charge transfer occurs between the nanotube and the drug molecule due to the physisorption process. Furthermore, the binding affinity of the drug molecule to SWCNT is decreased in an acidic environment. The findings of the present research work suggest that carbon nanotube can be effectively utilised as a Bendamustine hydrochloride drug delivery vehicle. Abbreviations:  Benda-HCl: bendamustine hydrochloride; BSSE: basis set superposition error; DFT: density functional theory;  Einter : interaction energy; HOMO: the highest occupied molecular orbital; LUMO: the lowest unoccupied molecular orbital; NBO: natural bond orbital analysis; PDOS: projected density of state; TDOS: total density of states

molecular simulation

Assessment of drug loading and release efficiencies of zigzag (8, 0) single-walled carbon nanotube as a Bendamustine hydrochloride drug delivery system in silico: DFT approach